4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one

C29H30FN3O5 — CID 157082427

About 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one

4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one (PubChem CID 157082427) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one
• PubChem CID: 157082427
• Molecular Formula: C29H30FN3O5
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one
• SMILES: COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCC(=O)N1CCC2(COC2)C1
• InChI: InChI=1S/C29H30FN3O5/c1-18-10-19-5-6-23(27(30)20(19)11-18)38-28-21-12-24(35-2)25(13-22(21)31-17-32-28)37-9-3-4-26(34)33-8-7-29(14-33)15-36-16-29/h5-6,11-13,17H,3-4,7-10,14-16H2,1-2H3
• InChIKey: OXEAEXMXBJKXTI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 83.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one?

The IUPAC name of 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one (CID 157082427) is 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one.

What is the SMILES notation for 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one?

The canonical SMILES for 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one is COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCC(=O)N1CCC2(COC2)C1.

What is the InChIKey of 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one?

The InChIKey is OXEAEXMXBJKXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-18-10-19-5-6-23(27(30)20(19)11-18)38-28-21-12-24(35-2)25(13-22(21)31-17-32-28)37-9-3-4-26(34)33-8-7-29(14-33)15-36-16-29/h5-6,11-13,17H,3-4,7-10,14-16H2,1-2H3.

What are the key properties of 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one?

4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one has a molecular weight of 519.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)butan-1-one is sourced from PubChem (CID 157082427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).